ergo
fun-slater.c File Reference
#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include "functionals.h"

Macros

#define __CVERSION__
 

Functions

static int slater_isgga (void)
 
static int slater_read (const char *conf_line)
 
static real slater_energy (const FunDensProp *dp)
 
static void slater_first (FunFirstFuncDrv *ds, real fac, const FunDensProp *)
 
static void slater_second (FunSecondFuncDrv *ds, real fac, const FunDensProp *)
 
static void slater_third (FunThirdFuncDrv *ds, real fac, const FunDensProp *)
 
static void slater_fourth (FunFourthFuncDrv *ds, real fac, const FunDensProp *)
 

Variables

Functional SlaterFunctional
 
static const real SLATER_THRESHOLD = 1e-20
 

Detailed Description

Implementation of Slater functional and its derivatives . (c), Pawel Salek, pawsa.nosp@m.@the.nosp@m.ochem.nosp@m..kth.nosp@m..se, aug 2001 Z. Rinkevicius adapted for open shell systems: energy, first derivatives. NOTE: this file may seem unnecessarily complex but the structure really pays off when implementing multiple functionals depending on different parameters.

Macro Definition Documentation

◆ __CVERSION__

#define __CVERSION__

Function Documentation

◆ slater_energy()

static real slater_energy ( const FunDensProp dp)
static

◆ slater_first()

static void slater_first ( FunFirstFuncDrv ds,
real  fac,
const FunDensProp dp 
)
static

◆ slater_fourth()

◆ slater_isgga()

static int slater_isgga ( void  )
static

◆ slater_read()

static int slater_read ( const char *  conf_line)
static

References fun_set_hf_weight.

◆ slater_second()

◆ slater_third()

Variable Documentation

◆ SLATER_THRESHOLD

const real SLATER_THRESHOLD = 1e-20
static

◆ SlaterFunctional

slater_second
static void slater_second(FunSecondFuncDrv *ds, real fac, const FunDensProp *)
Definition: fun-slater.c:127
slater_energy
static real slater_energy(const FunDensProp *dp)
Definition: fun-slater.c:81
slater_isgga
static int slater_isgga(void)
Definition: fun-slater.c:49
slater_fourth
static void slater_fourth(FunFourthFuncDrv *ds, real fac, const FunDensProp *)
Definition: fun-slater.c:164
slater_first
static void slater_first(FunFirstFuncDrv *ds, real fac, const FunDensProp *)
Definition: fun-slater.c:119
slater_read
static int slater_read(const char *conf_line)
Definition: fun-slater.c:71
slater_third
static void slater_third(FunThirdFuncDrv *ds, real fac, const FunDensProp *)
Definition: fun-slater.c:144